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{
"id": "mp-1201622",
"created_at": "2022-09-04T14:42:13.818810Z",
"structure_string": "B4 P4 Br24\n1.0\n7.609117 0.000000 0.000000\n0.000000 11.934835 0.000000\n0.000000 0.000000 13.342845\nB P Br\n4 4 24\ndirect\n0.436609 0.750000 0.855708 B\n0.063391 0.750000 0.355708 B\n0.563391 0.250000 0.144292 B\n0.936609 0.250000 0.644292 B\n0.695660 0.750000 0.896823 P\n0.804340 0.750000 0.396823 P\n0.304340 0.250000 0.103177 P\n0.195660 0.250000 0.603177 P\n0.878660 0.750000 0.770061 Br\n0.621340 0.750000 0.270061 Br\n0.121340 0.250000 0.229939 Br\n0.378660 0.250000 0.729939 Br\n0.312064 0.750000 0.987224 Br\n0.187936 0.750000 0.487224 Br\n0.687936 0.250000 0.012776 Br\n0.812064 0.250000 0.512776 Br\n0.407692 0.890052 0.776740 Br\n0.092308 0.609948 0.276740 Br\n0.592308 0.390052 0.223260 Br\n0.907692 0.109948 0.723260 Br\n0.592308 0.109948 0.223260 Br\n0.907692 0.390052 0.723260 Br\n0.407692 0.609948 0.776740 Br\n0.092308 0.890052 0.276740 Br\n0.765816 0.896679 0.987644 Br\n0.734184 0.603321 0.487644 Br\n0.234184 0.396679 0.012356 Br\n0.265816 0.103321 0.512356 Br\n0.234184 0.103321 0.012356 Br\n0.265816 0.396679 0.512356 Br\n0.765816 0.603321 0.987644 Br\n0.734184 0.896679 0.487644 Br\n",
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{
"id": "mp-729255",
"created_at": "2022-09-04T14:42:13.848610Z",
"structure_string": "Li3 Cr4 P1 O19\n1.0\n6.204240 4.955592 0.000000\n-6.204240 4.955592 0.000000\n0.000000 2.638487 7.306863\nLi Cr P O\n3 4 1 19\ndirect\n0.954953 0.954953 0.545477 Li\n0.356996 0.856799 0.879706 Li\n0.856799 0.356996 0.879706 Li\n0.166735 0.166735 0.834439 Cr\n0.533212 0.920022 0.460484 Cr\n0.920022 0.533212 0.460484 Cr\n0.526654 0.526654 0.069218 Cr\n0.490036 0.490036 0.507297 P\n0.041714 0.256610 0.960606 O\n0.256610 0.041714 0.960606 O\n0.044592 0.044592 0.737591 O\n0.343463 0.343463 0.657485 O\n0.467287 0.467287 0.321562 O\n0.468134 0.672758 0.530943 O\n0.672758 0.468134 0.530943 O\n0.390066 0.975636 0.606389 O\n0.975636 0.390066 0.606389 O\n0.734354 0.991555 0.482022 O\n0.991555 0.734354 0.482022 O\n0.523361 0.000068 0.254777 O\n0.000068 0.523361 0.254777 O\n0.386376 0.386376 0.013813 O\n0.510795 0.728303 0.986227 O\n0.728303 0.510795 0.986227 O\n0.132195 0.132195 0.317503 O\n0.119451 0.659476 0.875954 O\n0.659476 0.119451 0.875954 O\n",
"nsites": 27,
"nelements": 4,
"elements": [
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"Cr",
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"chemical_system": "Cr-Li-O-P",
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"formula_full": "Li3 Cr4 P1 O19",
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"spacegroup": 8
},
{
"id": "mp-15790",
"created_at": "2022-09-04T14:42:13.851260Z",
"structure_string": "Li1 Ho1 S2\n1.0\n6.280138 -1.945503 0.000000\n6.280138 1.945503 0.000000\n5.677447 0.000000 3.315375\nLi Ho S\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ho\n0.749758 0.749758 0.749758 S\n0.250242 0.250242 0.250242 S\n",
"nsites": 4,
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"volume": 81.01468464820438,
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"formula_full": "Li1 Ho1 S2",
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"energy": -23.17181211,
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"updated_at": "2021-11-28T01:35:39.798000Z",
"spacegroup": 166
},
{
"id": "mp-643365",
"created_at": "2022-09-04T14:42:13.852212Z",
"structure_string": "K2 H6 C4 O6\n1.0\n3.871490 0.000000 0.000000\n-0.247753 5.697391 0.000000\n-0.044207 -1.925257 9.845335\nK H C O\n2 6 4 6\ndirect\n0.875602 0.710757 0.875523 K\n0.124398 0.289243 0.124477 K\n0.009175 0.174521 0.610850 H\n0.990825 0.825479 0.389150 H\n0.169038 0.463121 0.586334 H\n0.830962 0.536879 0.413666 H\n0.419608 0.204564 0.533009 H\n0.580392 0.795436 0.466991 H\n0.489139 0.156405 0.803713 C\n0.510861 0.843595 0.196287 C\n0.241173 0.291517 0.610027 C\n0.758827 0.708483 0.389973 C\n0.405754 0.349835 0.742332 O\n0.594246 0.650165 0.257668 O\n0.393045 0.948597 0.746025 O\n0.606955 0.051403 0.253975 O\n0.658122 0.224108 0.914214 O\n0.341878 0.775892 0.085786 O\n",
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"C",
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"density": 1.745576315305123,
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"volume": 217.1624162485132,
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"formula_full": "K2 H6 C4 O6",
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"energy": -111.0934305,
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"updated_at": "2021-11-28T01:35:40.023000Z",
"spacegroup": 2
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{
"id": "mp-8648",
"created_at": "2022-09-04T14:42:13.892963Z",
"structure_string": "Ti6 Fe6 Si6\n1.0\n-3.129661 3.470422 5.373470\n3.129661 -3.470422 5.373470\n3.129661 3.470422 -5.373470\nTi Fe Si\n6 6 6\ndirect\n0.746640 0.080563 0.833924 Ti\n0.476443 0.961545 0.985101 Ti\n0.523557 0.508658 0.485101 Ti\n0.945847 0.896468 0.450621 Ti\n0.253360 0.087284 0.333924 Ti\n0.054153 0.504775 0.950621 Ti\n0.500000 0.748680 0.248680 Fe\n0.000000 0.748680 0.748680 Fe\n0.910328 0.255557 0.412584 Fe\n0.657027 0.502256 0.912584 Fe\n0.342973 0.255557 0.845230 Fe\n0.089672 0.502256 0.345230 Fe\n0.280213 0.523129 0.742916 Si\n0.159048 0.172391 0.996501 Si\n0.675889 0.172391 0.513342 Si\n0.324111 0.837453 0.496501 Si\n0.719787 0.462704 0.242916 Si\n0.840952 0.837453 0.013342 Si\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Fe-Si-Ti",
"density": 5.624878094273137,
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"volume": 233.45028350360494,
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"formula_full": "Ti6 Fe6 Si6",
"formula_reduced": "TiFeSi",
"formula_anonymous": "ABC",
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{
"id": "mp-1194237",
"created_at": "2022-09-04T14:42:13.897911Z",
"structure_string": "Mn3 Ni20 B6\n1.0\n0.000000 5.207799 5.207799\n5.207799 0.000000 5.207799\n5.207799 5.207799 0.000000\nMn Ni B\n3 20 6\ndirect\n0.000000 0.000000 0.000000 Mn\n0.750000 0.750000 0.750000 Mn\n0.250000 0.250000 0.250000 Mn\n0.618608 0.618608 0.144177 Ni\n0.618608 0.144177 0.618608 Ni\n0.144177 0.618608 0.618608 Ni\n0.618608 0.618608 0.618608 Ni\n0.381392 0.381392 0.855823 Ni\n0.381392 0.855823 0.381392 Ni\n0.855823 0.381392 0.381392 Ni\n0.381392 0.381392 0.381392 Ni\n0.000000 0.000000 0.339684 Ni\n0.660316 0.000000 0.339684 Ni\n0.000000 0.660316 0.339684 Ni\n0.660316 0.339684 0.000000 Ni\n0.000000 0.339684 0.000000 Ni\n0.000000 0.339684 0.660316 Ni\n0.339684 0.660316 0.000000 Ni\n0.339684 0.000000 0.660316 Ni\n0.339684 0.000000 0.000000 Ni\n0.000000 0.000000 0.660316 Ni\n0.000000 0.660316 0.000000 Ni\n0.660316 0.000000 0.000000 Ni\n0.729564 0.729564 0.270436 B\n0.270436 0.729564 0.270436 B\n0.729564 0.270436 0.270436 B\n0.270436 0.270436 0.729564 B\n0.729564 0.270436 0.729564 B\n0.270436 0.729564 0.729564 B\n",
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"formula_full": "Mn3 Ni20 B6",
"formula_reduced": "Mn3(Ni10B3)2",
"formula_anonymous": "A3B6C20",
"energy": -187.46015255,
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"updated_at": "2021-11-28T01:35:40.538000Z",
"spacegroup": 225
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{
"id": "mp-557638",
"created_at": "2022-09-04T14:42:13.902194Z",
"structure_string": "Na2 Mo4 P6 O26\n1.0\n6.465169 0.000000 0.000000\n1.397563 7.457086 0.000000\n0.922185 2.730568 10.986042\nNa Mo P O\n2 4 6 26\ndirect\n0.320919 0.586444 0.771304 Na\n0.679081 0.413556 0.228696 Na\n0.782671 0.794545 0.909821 Mo\n0.239446 0.195542 0.596073 Mo\n0.217329 0.205455 0.090179 Mo\n0.760554 0.804458 0.403927 Mo\n0.878685 0.530616 0.687958 P\n0.263033 0.932849 0.888932 P\n0.738038 0.203700 0.664768 P\n0.261962 0.796300 0.335232 P\n0.121315 0.469384 0.312042 P\n0.736967 0.067151 0.111068 P\n0.893655 0.541428 0.346327 O\n0.077823 0.784816 0.429780 O\n0.246878 0.642332 0.259411 O\n0.527376 0.196009 0.132434 O\n0.267926 0.987478 0.009865 O\n0.097021 0.806130 0.894070 O\n0.473859 0.728893 0.396664 O\n0.310311 0.974015 0.581872 O\n0.220658 0.107875 0.784531 O\n0.747996 0.655272 0.581780 O\n0.902979 0.193870 0.105930 O\n0.472624 0.803991 0.867566 O\n0.252004 0.344728 0.418220 O\n0.131277 0.380298 0.205492 O\n0.245240 0.983084 0.247964 O\n0.922177 0.215184 0.570220 O\n0.764254 0.630663 0.043874 O\n0.753122 0.357668 0.740589 O\n0.779342 0.892125 0.215469 O\n0.754760 0.016916 0.752036 O\n0.235746 0.369337 0.956126 O\n0.106345 0.458572 0.653673 O\n0.526141 0.271107 0.603336 O\n0.868723 0.619702 0.794508 O\n0.689689 0.025985 0.418128 O\n0.732074 0.012522 0.990135 O\n",
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"formula_full": "Na2 Mo4 P6 O26",
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{
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"structure_string": "Sc4 Co2\n1.0\n-3.150105 3.150105 2.820300\n3.150105 -3.150105 2.820300\n3.150105 3.150105 -2.820300\nSc Co\n4 2\ndirect\n0.322172 0.822172 0.144345 Sc\n0.822172 0.677828 0.500000 Sc\n0.677828 0.177828 0.855655 Sc\n0.177828 0.322172 0.500000 Sc\n0.250000 0.250000 0.000000 Co\n0.750000 0.750000 0.000000 Co\n",
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{
"id": "mp-1061691",
"created_at": "2022-09-04T14:42:13.931461Z",
"structure_string": "Mg1 Ni2\n1.0\n-1.414566 1.414566 4.805561\n1.414566 -1.414566 4.805561\n1.414566 1.414566 -4.805561\nMg Ni\n1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.322032 0.322032 0.000000 Ni\n0.677968 0.677968 0.000000 Ni\n",
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{
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"updated_at": "2021-11-28T01:35:41.199000Z",
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},
{
"id": "mp-1079140",
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{
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}